2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid

C24H22ClNO6S — CID 56961859

IUPAC2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)C(CCOCc2ccccc2)C(=O)O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClNO6S/c25-19-8-4-7-18(15-19)23(27)26-20-9-11-21(12-10-20)33(30,31)22(24(28)29)13-14-32-16-17-5-2-1-3-6-17/h1-12,15,22H,13-14,16H2,(H,26,27)(H,28,29)
InChIKeyCNSZHFUHBXOQJQ-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.43
Rot. Bonds10

About 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid

2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid (PubChem CID 56961859) has the molecular formula C24H22ClNO6S and a molecular weight of 487.96 g/mol. Its IUPAC name is 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid
PubChem CID56961859
Molecular FormulaC24H22ClNO6S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)C(CCOCc2ccccc2)C(=O)O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClNO6S/c25-19-8-4-7-18(15-19)23(27)26-20-9-11-21(12-10-20)33(30,31)22(24(28)29)13-14-32-16-17-5-2-1-3-6-17/h1-12,15,22H,13-14,16H2,(H,26,27)(H,28,29)
InChIKeyCNSZHFUHBXOQJQ-UHFFFAOYSA-N
XLogP4.43
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxy-N-(4-sulfamoylphenyl)benzamide
CID 1163178
3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949868
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
CID 19878738
3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide
CID 25219116
3-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3384883
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide
CID 112985106
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
N-[4-[(3-chlorobenzoyl)amino]phenyl]-3-propoxybenzamide
CID 2289371

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid (CID 56961859) is 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid is O=C(Nc1ccc(S(=O)(=O)C(CCOCc2ccccc2)C(=O)O)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid?
The InChIKey is CNSZHFUHBXOQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6S/c25-19-8-4-7-18(15-19)23(27)26-20-9-11-21(12-10-20)33(30,31)22(24(28)29)13-14-32-16-17-5-2-1-3-6-17/h1-12,15,22H,13-14,16H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid?
2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid has a molecular weight of 487.96 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 56961859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).